11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C40H27NS — CID 138513495

About 11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 138513495) has the molecular formula C40H27NS and a molecular weight of 553.73 g/mol. Its IUPAC name is 11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• PubChem CID: 138513495
• Molecular Formula: C40H27NS
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.19
• IUPAC Name: 11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4c3sc3ccccc34)cc21
• InChI: InChI=1S/C40H27NS/c1-40(2)32-17-9-6-14-26(32)27-21-20-25(22-33(27)40)30-23-31-36(37-29-16-8-11-19-35(29)42-39(30)37)28-15-7-10-18-34(28)41-38(31)24-12-4-3-5-13-24/h3-23H,1-2H3
• InChIKey: WPGFPZCSLIWLLE-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The IUPAC name of 11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 138513495) is 11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

What is the SMILES notation for 11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The canonical SMILES for 11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is CC1(C)c2ccccc2-c2ccc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4c3sc3ccccc34)cc21.

What is the InChIKey of 11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The InChIKey is WPGFPZCSLIWLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27NS/c1-40(2)32-17-9-6-14-26(32)27-21-20-25(22-33(27)40)30-23-31-36(37-29-16-8-11-19-35(29)42-39(30)37)28-15-7-10-18-34(28)41-38(31)24-12-4-3-5-13-24/h3-23H,1-2H3.

What are the key properties of 11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 553.73 g/mol, XLogP of 11.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 138513495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).